4-chloro-5-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine

C6H3ClN6O2S — CID 62102349

IUPAC4-chloro-5-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine
SMILESO=[N+]([O-])c1c(Cl)ncnc1Sc1ncn[nH]1
InChIInChI=1S/C6H3ClN6O2S/c7-4-3(13(14)15)5(9-1-8-4)16-6-10-2-11-12-6/h1-2H,(H,10,11,12)
InChIKeyJCXIQKVMVSYGBF-UHFFFAOYSA-N
MW258.65 g/mol
LogP1.31
Rot. Bonds3

About 4-chloro-5-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine

4-chloro-5-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine (PubChem CID 62102349) has the molecular formula C6H3ClN6O2S and a molecular weight of 258.65 g/mol. Its IUPAC name is 4-chloro-5-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine
PubChem CID62102349
Molecular FormulaC6H3ClN6O2S
Molecular Weight258.65 g/mol
Exact Mass257.97
IUPAC Name4-chloro-5-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine
SMILESO=[N+]([O-])c1c(Cl)ncnc1Sc1ncn[nH]1
InChIInChI=1S/C6H3ClN6O2S/c7-4-3(13(14)15)5(9-1-8-4)16-6-10-2-11-12-6/h1-2H,(H,10,11,12)
InChIKeyJCXIQKVMVSYGBF-UHFFFAOYSA-N
XLogP1.31
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.65
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-6-(4-fluorophenyl)sulfanyl-5-nitropyrimidine
CID 62100722
2-(6-chloro-5-nitropyrimidin-4-yl)sulfanyl-4,6-dimethylpyrimidine
CID 62305489
4-chloro-6-(2-fluorophenyl)sulfanyl-5-nitropyrimidine
CID 62100404
5-(2-chloro-6-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 56772708
3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107191488
methyl 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanylacetate
CID 62102190
N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 80884589
4-(1H-1,2,4-triazol-5-ylsulfanyl)quinazoline
CID 164611705
4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine
CID 55112784
4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 82784315
5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
CID 2477780
4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine
CID 23488588

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine?
The IUPAC name of 4-chloro-5-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine (CID 62102349) is 4-chloro-5-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine.
What is the SMILES notation for 4-chloro-5-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine?
The canonical SMILES for 4-chloro-5-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine is O=[N+]([O-])c1c(Cl)ncnc1Sc1ncn[nH]1.
What is the InChIKey of 4-chloro-5-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine?
The InChIKey is JCXIQKVMVSYGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN6O2S/c7-4-3(13(14)15)5(9-1-8-4)16-6-10-2-11-12-6/h1-2H,(H,10,11,12).
What are the key properties of 4-chloro-5-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine?
4-chloro-5-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine has a molecular weight of 258.65 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine is sourced from PubChem (CID 62102349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).